Coarse-Grained Modelling and Temperature Effect on the Morphology of PS-b-PI Copolymer.

Natthiti Chiangraeng,Vannajan Sanghiran Lee,Piyarat Nimmanpipug

doi:10.3390/polym11061008

Natthiti Chiangraeng, Vannajan Sanghiran Lee + Show 1 more

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https://doi.org/10.3390/polym11061008

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Journal: Polymers	Publication Date: Jun 6, 2019
Citations: 5	License type: CC BY 4.0

Affiliation: Chiang Mai University, University of Malaya

Abstract

Spontaneous spatial organization behavior and the aggregate morphology of polystyrene-block-polyisoprene (PS-b-PI) copolymer were investigated. Molecular dynamic (MD) and mesoscopic simulations using the dynamic of mean field density functional theory (DDF) were adopted to investigate the morphology changes exhibited by this block copolymer (BCP). In the mesoscopic simulations, several atoms in repeating units were grouped together into a bead representing styrene or isoprene segments as a coarse-grained model. Inter-bead interactions and essential parameters for mesoscopic models were optimized from MD simulations. Study indicated that morphology alternations can be induced in this system at annealing temperature of 393, 493, and 533 K. From our simulations, lamellar, bicontinuous, and hexagonally packed cylindrical equilibrium morphologies were achieved. Our simulated morphologies agree well with the reported experimental evidence at the selected temperature. The process of aggregate formation and morphology evolution were concretely clarified.

Highlights

Many researchers have been attempting to understand the complexity of copolymer systems and morphological studies on these materials have played a vital role in this field [1,2,3,4]
The theoretical study using a combination of Molecular dynamic (MD) and mesoscopic DDF simulation techniques allows us to describe the aggregation behavior of PS-b-PI copolymers
The increase of the temperature leads to the decrease of effective χ parameter calculated using the solubility parameter from MD simulations

Summary

Introduction

Many researchers have been attempting to understand the complexity of copolymer systems and morphological studies on these materials have played a vital role in this field [1,2,3,4]. The self-assembly of polymers is a process in which the polymeric chains spontaneously organize themselves leading to a variety of aggregated structures and morphologies. The morphology of this soft material is found to be connected to its properties as well as its applications. Block copolymers (BCPs) with specific properties have been achieved via controlled mesoscopic self-assembly. A number of experimental and theoretical research studies have been dedicated to achieving this goal

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Conclusion